Methyl stearate

Formula: C₁₉H₃₈O₂
Molecular weight: 298.5038
IUPAC Standard InChI: InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3
IUPAC Standard InChIKey: HPEUJPJOZXNMSJ-UHFFFAOYSA-N
CAS Registry Number: 112-61-8
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript.
Other names: Octadecanoic acid, methyl ester; Stearic acid, methyl ester; n-Octadecanoic acid, methyl ester; Kemester 9718; Methyl n-octadecanoate; Methyl octadecanoate; Metholene 2218; Emery 2218; Kemester 9018; Methyl ester of octadecanoic acid; Kemester 4516; NSC 9418; 172226-13-0; 172226-14-1; 218433-32-0; 28:0, Me ester
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Normal alkane RI, non-polar column, temperature ramp

Go To: Top, References, Notes

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-5 MS	RTx-1	SPB-1	HP-5 MS	HP-5 MS
Column length (m)	30.	60.	30.	30.	30.
Carrier gas	Helium	Helium	Helium	Helium	Helium
Substrate
Column diameter (mm)	0.25	0.22	0.25	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	150.	60.	50.	150.	35.
T_end (C)	280.	230.	250.	280.	195.
Heat rate (K/min)	5.	2.	5.	5.	2.
Initial hold (min)			3.		5.
Final hold (min)	5.	35.	15.	10.	30.
I	2106.	2109.	2127.	2137.	2122.
Reference	Vedernikov, Shabanova, et al., 2011	Dib, Bendahou, et al., 2010	Lazarevic, Palic, et al., 2010	Vedernikov and Roschin, 2010	Kim and Chung, 2009
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-5	RTX-5 MS	SE-30	HP-5	Elite-5MS
Column length (m)	30.	30.	30.	30.	30.
Carrier gas	Nitrogen	He	He	He	He
Substrate
Column diameter (mm)	0.25	0.25	0.25	0.25	0.32
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.5
T_start (C)	50.	60.	40.	40.	40.
T_end (C)	280.	200.	250.	250.	280.
Heat rate (K/min)	5.	2.	5.	5.	4.
Initial hold (min)	1.	2.	5.	5.	5.
Final hold (min)	1.	10.	10.	10.	10.
I	2138.	2126.	2141.	2133.	2124.
Reference	Bousaada, Ammar, et al., 2008	Edris, Chizzola, et al., 2007	Loizzo, Tundis, et al., 2007	Loizzo, Tundis, et al., 2007	Tava, Pecetti, et al., 2007
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-5MS	DB-5	DB-1	HP-5MS	BPX-5
Column length (m)	30.	30.	30.	30.	25.
Carrier gas	He	He		He	He
Substrate
Column diameter (mm)	0.25	0.25	0.32	0.25	0.22
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	40.	60.	60.	60.	50.
T_end (C)	260.	200.	230.	280.	300.
Heat rate (K/min)	4.	2.	3.	3.	5.
Initial hold (min)			3.		5.
Final hold (min)		60.	10.
I	2109.2	2137.	2130.	2110.	2124.
Reference	Zizovic, Stamenic, et al., 2007	Rout, Naik, et al., 2006	Tohar, Mohd, et al., 2006	Tzakou, Said, et al., 2006	Dickschat, Bode, et al., 2005
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-5	SPB-5	DB-5	HP-5	HP-5
Column length (m)	60.	30.	25.	30.	30.
Carrier gas	He	He	He	Helium	Helium
Substrate
Column diameter (mm)	0.32	0.25	0.25	0.32	0.32
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	30.	60.	60.	40.	40.
T_end (C)	260.	250.	200.	250.	250.
Heat rate (K/min)	2.	4.	2.	5.	5.
Initial hold (min)	2.	2.		2.	2.
Final hold (min)	28.	20.	80.	5.	5.
I	2129.3	2128.	2128.	2110.	2111.
Reference	Leffingwell and Alford, 2005	Pino, Marbot, et al., 2005	Rout, Misra, et al., 2005	N/A	N/A
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-5	HP-5	DB-5	DB-5	HP-5MS
Column length (m)	30.	30.	30.	30.	30.
Carrier gas	Helium	Helium	He	He	He
Substrate
Column diameter (mm)	0.32	0.32	0.32	0.25	0.25
Phase thickness (μm)	0.25	0.25	0.25	0.25	0.25
T_start (C)	40.	40.	40.	40.	60.
T_end (C)	250.	250.	250.	250.	275.
Heat rate (K/min)	5.	5.	5.	2.	4.
Initial hold (min)	2.	2.	2.	5.
Final hold (min)	5.	5.	10.	20.
I	2112.	2117.	2111.	2130.	2139.
Reference	N/A	N/A	Wu, Krings, et al., 2005	Senatore, Rigano, et al., 2004	Ghannadi, Aghazari, et al., 2003
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	DB-1	HP-5	DB-5	SPB-5	DB-5
Column length (m)	30.	25.	30.	30.	30.
Carrier gas	Helium	H2	He	Helium	He
Substrate
Column diameter (mm)	0.32	0.32	0.25	0.25	0.25
Phase thickness (μm)	0.25	0.53	0.25	0.25	0.25
T_start (C)	160.	40.	40.	60.	60.
T_end (C)	252.	280.	290.	250.	270.
Heat rate (K/min)	10.	4.	4.	4.	3.
Initial hold (min)				2.
Final hold (min)				20.
I	2104.	2125.	2126.	2127.	2133.
Reference	Krop, 2003	Velickovic, Randjelovic, et al., 2003	da Camara, Shepherd, et al., 2002	Pino, Marbot, et al., 2002	Palmeira, Conserva, et al., 2001
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	HP-1	HP-1	DB-1	DB-5	Ultra-1
Column length (m)	30.	12.	30.	30.	25.
Carrier gas	He	He	He	N2	He
Substrate
Column diameter (mm)	0.25	0.22	0.25	0.25	0.32
Phase thickness (μm)	0.1	33.		0.215	0.25
T_start (C)	50.	140.	70.	50.	80.
T_end (C)	300.	300.	300.	300.	260.
Heat rate (K/min)	5.	20.	3.	6.	3.
Initial hold (min)	2.	0.5	5.	4.
Final hold (min)	3.	3.		20.
I	2111.	2108.	2105.	2130.	2109.
Reference	Boatright and Crum, 1997	Amijee, Cheung, et al., 1996	Guy and Vernin, 1996	Wang, Jin, et al., 1992	Okumura, 1991
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Capillary	Capillary	Capillary
Active phase	OV-101	OV-101	Methyl Silicone	Methyl Silicone	OV-101
Column length (m)	50.	50.	25.	25.	30.
Carrier gas					H2
Substrate
Column diameter (mm)	0.32	0.32	0.2	0.2	0.3
Phase thickness (μm)
T_start (C)	40.	50.	80.	80.	80.
T_end (C)	225.	225.	225.	225.	275.
Heat rate (K/min)	4.	4.	4.	4.	2.
Initial hold (min)	0.1	0.1			7.
Final hold (min)	30.	30.	20.	20.
I	2110.	2107.	2111.	2112.	2102.
Reference	Stern, Flath, et al., 1985	Stern, Flath, et al., 1985	Lorenz, Stern, et al., 1983	Lorenz, Stern, et al., 1983	Pinkston, Spiteller, et al., 1981
Comment	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI	MSDC-RI

Column type	Capillary	Capillary	Packed
Active phase	OV-101	OV-101	SE-30
Column length (m)	30.	30.	3.7
Carrier gas	Hydrogen	Hydrogen
Substrate			Gas Chrom P
Column diameter (mm)	0.35	0.35
Phase thickness (μm)
T_start (C)	60.	60.	145.
T_end (C)	270.	270.
Heat rate (K/min)	4.	4.	2.
Initial hold (min)	0.5	0.5
Final hold (min)
I	2116.	2116.	2112.
Reference	Ehrhardt, Osterroht, et al., 1980	Ehrhardt, Osterroht, et al., 1980	Horning, Casparrini, et al., 1969
Comment	MSDC-RI	MSDC-RI	MSDC-RI

References

Go To: Top, Normal alkane RI, non-polar column, temperature ramp, Notes

Vedernikov, Shabanova, et al., 2011
Vedernikov, D.N.; Shabanova, N.Yu.; Roshchin, V.I., Change in the chemical composition of the crust and inner bark of the Betula pendula Roth. Birch (Betulaceae) with tree height, Rus. J. Bioorg. Chem., 2011, 37, 7, 877-882, https://doi.org/10.1134/S1068162011070259 . [all data]

Dib, Bendahou, et al., 2010
Dib, M.A.; Bendahou, M.; Bendiabdellah, A.; Djabou, N.; Allali, H.; Tabti, B.; Paolini, J.; Costa, J., Partial chemical composition and antimicrobial activity of Daucus crinitus Desf. extracts, Grasas y Aceites, 2010, 61, 3, 271-278, https://doi.org/10.3989/gya.122609 . [all data]

Lazarevic, Palic, et al., 2010
Lazarevic, J.S.; Palic, R.V.M.; Radulovic, N.S.; Ristic, N.R.; Stojanovic, G.S., Chemical composition and screening of the antimicrobial and antioxidative acrivity of extracts of Stachys species, J. Serb. Chem. Soc., 2010, 75, 10, 1347-1359, https://doi.org/10.2298/JSC100601117L . [all data]

Vedernikov and Roschin, 2010
Vedernikov, D.N.; Roschin, V.I., Extractive compounds of Birch Buds (Betula pendula Roth.): I. Composition of fatty acids, hydrocarbons , and esters, Rus. J. Bioorg. Chem., 2010, 36, 7, 894-898, https://doi.org/10.1134/S1068162010070174 . [all data]

Kim and Chung, 2009
Kim, J.-S.; Chung, H.Y., GC-MS analysis of the volatile components in dried boxthorn (Lycium chimensis) Fruit, J. Korean Soc. Appl. Biol. Chem., 2009, 52, 5, 516-524, https://doi.org/10.3839/jksabc.2009.088 . [all data]

Bousaada, Ammar, et al., 2008
Bousaada, O.; Ammar, S.; Saidana, D.; Chriaa, J.; Chraif, I.; Daami, M.; Helal, A.N.; Mighri, Z., Chemical composition and antimicrobial activity of volatile components from capitula and aerial parts of Rhaponticum acaule DC growing wild in Tunisia, Microbiol. Res., 2008, 163, 1, 87-95, https://doi.org/10.1016/j.micres.2007.02.010 . [all data]

Edris, Chizzola, et al., 2007
Edris, A.E.; Chizzola, R.; Franz, C., Isolation and characterization of the volatile aroma compounds from the concrete headspace and the absolute of Jasminum sambac (L.) Ait. (Oleaceae) flowers grown in Egypt, Eur. Food Res. Technol., 2007, https://doi.org/10.1007/s00217-007-0623-y . [all data]

Loizzo, Tundis, et al., 2007
Loizzo, M.R.; Tundis, R.; Conforti, F.; Saab, A.M.; Statti, G.A.; Menichini, F., Comparative chemical composition, antioxidant and hypoglycaemic activities of Juniperus oxycedrus ssp. oxycedrus L. berry and wood oils from Lebanon, Food Chem., 2007, 105, 2, 572-578, https://doi.org/10.1016/j.foodchem.2007.04.015 . [all data]

Tava, Pecetti, et al., 2007
Tava, A.; Pecetti, L.; Ricci, M.; Pagnotta, M.A.; Russi, L., Volatile compounds from leaves and flowers of Bituminaria bituminosa (L.) Stirt. (Fabaceae) from Italy, Flavour Fragr. J., 2007, 22, 5, 363-370, https://doi.org/10.1002/ffj.1806 . [all data]

Zizovic, Stamenic, et al., 2007
Zizovic, I.; Stamenic, M.; Ivanovic, J.; Orlovic, A.; Ristic, M.; Djordjevic, S.; Petrovic, S.D.; Skala, D., Supercritical carbon dioxide extraction of sesquiterpenes from valerian root, J. Supercrit. Fluids, 2007, 43, 2, 249-258, https://doi.org/10.1016/j.supflu.2007.05.007 . [all data]

Rout, Naik, et al., 2006
Rout, P.K.; Naik, S.N.; Rao, Y.R., Composition of the concrete, absolute, headspace and essential oil of the flowers of Michelia champaca Linn., Flavour Fragr. J., 2006, 21, 6, 906-911, https://doi.org/10.1002/ffj.1742 . [all data]

Tohar, Mohd, et al., 2006
Tohar, N.; Mohd, M.A.; Jantan, I.; Awang, K., A comparative study of the essential oils of the genus Plumeria Linn. from Malaysia, Flavour Fragr. J., 2006, 21, 6, 859-863, https://doi.org/10.1002/ffj.1617 . [all data]

Tzakou, Said, et al., 2006
Tzakou, O.; Said, A.; Farag, A.; Rashed, K., Volatile constituents of Ailanthus excelsa Roxb., Flavour Fragr. J., 2006, 21, 6, 899-901, https://doi.org/10.1002/ffj.1739 . [all data]

Dickschat, Bode, et al., 2005
Dickschat, J.S.; Bode, H.B.; Kroppenstedt, R.M.; Müller, R.; Schulz, S., Biosynthesis of iso-fatty acids in myxobacteria, Org. Biomol. Chem., 2005, 3, 15, 2824-2831, https://doi.org/10.1039/b504889c . [all data]

Leffingwell and Alford, 2005
Leffingwell, J.C.; Alford, E.D., Volatile constituents of Perique tobacco, Electron. J. Environ. Agric. Food Chem., 2005, 4, 2, 899-915. [all data]

Pino, Marbot, et al., 2005
Pino, J.A.; Marbot, R.; Rosado, A.; Vázquez, C., Volatile constituents of genipap (Genipa americana L.) fruit from Cuba, Flavour Fragr. J., 2005, 20, 6, 583-586, https://doi.org/10.1002/ffj.1491 . [all data]

Rout, Misra, et al., 2005
Rout, P.K.; Misra, R.; Sahoo, S.; Sree, A.; Rao, Y.R., Extraction of kewda (Pandanus fascicularis Lam.) flowers with hexane: composition of concrete, absolute and wax, Flavour Fragr. J., 2005, 20, 4, 442-444, https://doi.org/10.1002/ffj.1466 . [all data]

Wu, Krings, et al., 2005
Wu, S.; Krings, U.; Zorn, H.; Berger, R.G., Volatile compounds from the fruiting bodies of beefsteak fungus Fistulina hepatica (Schaeffer: Fr.) Fr., Food Chem., 2005, 92, 2, 221-226, https://doi.org/10.1016/j.foodchem.2004.07.013 . [all data]

Senatore, Rigano, et al., 2004
Senatore, F.; Rigano, D.; de Fusco, R.; Bruno, M., Composition of the essential oil from flowerheads of Chrysanthemum coronarium L. (Asteraceae) growing wild in Southern Italy, Flavour Fragr. J., 2004, 19, 2, 149-152, https://doi.org/10.1002/ffj.1285 . [all data]

Ghannadi, Aghazari, et al., 2003
Ghannadi, A.; Aghazari, F.; Mehrabani, M.; Mohagheghzadeh, A.; Mehregan, I., Quantity and composition of the SDE prepared essential oil of Nepeta macrosiphon Boiss, Iran. J. Pharm. Res., 2003, 2, 103-105. [all data]

Krop, 2003
Krop, H.B., Thermodynamic approaches for the environmental chemistry of organic pollutants (Dissertation), 2003. [all data]

Velickovic, Randjelovic, et al., 2003
Velickovic, D.T.; Randjelovic, N.V.; Ristic, M.S.; Velickovic, A.S.; Smelcerovic, A.A., Chemical constituents and antimicrobial activity of the ethanol extracts obtained from the flower, leaf, and stem of Salvia officinalis L., J. Serb. Chem. Soc., 2003, 68, 1, 17-24, https://doi.org/10.2298/JSC0301017V . [all data]

da Camara, Shepherd, et al., 2002
da Camara, C.A.G.; Shepherd, S.L.K.; Joaquim, D.R.G., Análise químnica da cultura de tecidos do híbrido Clusia paralicola X Clusia weddelliana, Revista Brasileira de Farmacognosia, 2002, 12, 26-28, https://doi.org/10.1590/S0102-695X2002000300013 . [all data]

Pino, Marbot, et al., 2002
Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatiles in Loquat fruit (Eriobotrya japonica Lindl.), Revista CENIC Ciencias Quimicas, 2002, 33, 3, 115-119. [all data]

Palmeira, Conserva, et al., 2001
Palmeira, S.F., Jr.; Conserva, L.M.; Andrade, E.H.A.; Guilhon, G.M.S.P., Analysis by GC-MS of the hexane extract of the aerial parts of Aristolochia acutifolia Duchtr., Flavour Fragr. J., 2001, 16, 2, 85-88, https://doi.org/10.1002/1099-1026(200103/04)16:2<85::AID-FFJ948>3.0.CO;2-2 . [all data]

Boatright and Crum, 1997
Boatright, W.L.; Crum, A.D., Nonpolar-volatile lipids from soy protein isolates and hexane-defatted flakes, J. Amer. Oil Chem. Soc., 1997, 74, 4, 461-467, https://doi.org/10.1007/s11746-997-0107-z . [all data]

Amijee, Cheung, et al., 1996
Amijee, M.; Cheung, J.; Wells, R.J., Direct on-column derivatisation in gas chromatography. III. On-column benzylation reagents and the development of 3,5-bis(trifluoromethyl)benzyl-dimethylphenylammonium fluoride, an efficient new on-column derivatisation reagent, J. Chromatogr. A, 1996, 738, 1, 57-72, https://doi.org/10.1016/0021-9673(96)00088-X . [all data]

Guy and Vernin, 1996
Guy, I.; Vernin, G., Minor compounds from Cistus ladaniferus L. essential oil from esterel. 2. Acids and phenols, J. Essent. Oil Res., 1996, 8, 4, 455-462, https://doi.org/10.1080/10412905.1996.9700666 . [all data]

Wang, Jin, et al., 1992
Wang, X.; Jin, Z.; Xu, X., Analysis of fatty acids in bacteria by using gas chromatographic retention indices, Chin. J. Chromatogr., 1992, 10, 2, 92-94. [all data]

Okumura, 1991
Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1991, 1, 2, 333-358, https://doi.org/10.5985/jec.1.333 . [all data]

Stern, Flath, et al., 1985
Stern, D.J.; Flath, R.A.; Mon, T.R.; Teranishi, R.; Lundin, R.E.; Benson, M.E., Crude oleic acid volatiles, J. Agric. Food Chem., 1985, 33, 2, 180-184, https://doi.org/10.1021/jf00062a005 . [all data]

Lorenz, Stern, et al., 1983
Lorenz, G.; Stern, D.J.; Flath, R.A.; Haddon, W.F.; Tillin, S.J.; Teranishi, R., Identification of sheep liver volatiles, J. Agric. Food Chem., 1983, 31, 5, 1052-1057, https://doi.org/10.1021/jf00119a033 . [all data]

Pinkston, Spiteller, et al., 1981
Pinkston, D.; Spiteller, G.; von Henning, H.; Matthaei, D., High-resolution gas chromatography-mass spectrometry of the methyl esters of organic acids from uremic hemofiltrates, J. Chromatogr., 1981, 223, 1, 1-19, https://doi.org/10.1016/S0378-4347(00)80063-8 . [all data]

Ehrhardt, Osterroht, et al., 1980
Ehrhardt, M.; Osterroht, C.; Petrick, G., Fatty-acid methyl esters dissolved in seawater and associated with suspended particulate material, Marine Chem., 1980, 10, 1, 67-76, https://doi.org/10.1016/0304-4203(80)90059-6 . [all data]

Horning, Casparrini, et al., 1969
Horning, M.G.; Casparrini, G.; Horning, E.C., The use of gas phase analytical methods for the analysis of phospholipids, J. Chromatogr. Sci., 1969, 7, 5, 267-275, https://doi.org/10.1093/chromsci/7.5.267 . [all data]

Notes

Go To: Top, Normal alkane RI, non-polar column, temperature ramp, References

Symbols used in this document:

T_end Final temperature

T_start Initial temperature
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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